CID 12422780

2-hydroxy-5-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C8H8O5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)O)C(=O)O
InChI
InChI=1S/C8H8O5S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey
QOSVPLTVKMHNQV-UHFFFAOYSA-N
Compound name
2-hydroxy-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

216.00925 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01653 140.3
[M+Na]+ 238.99847 149.3
[M-H]- 215.00197 142.1
[M+NH4]+ 234.04307 158.0
[M+K]+ 254.97241 146.5
[M+H-H2O]+ 199.00651 135.5
[M+HCOO]- 261.00745 155.8
[M+CH3COO]- 275.02310 178.5
[M+Na-2H]- 236.98392 143.5
[M]+ 216.00870 142.9
[M]- 216.00980 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe